(1S,9R,12S,16R)-6-ethyl-14,15-dihydroxy-1,12-dimethyl-5,10-dioxatetracyclo[7.6.1.02,7.012,16]hexadeca-2,6-diene-4,11-dione
PubChem CID: 162960623
Connections displayed (default: 10).
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| Topological Polar Surface Area | 93.1 |
|---|---|
| Hydrogen Bond Donor Count | 2.0 |
| Heavy Atom Count | 24.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 706.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 4.0 |
| Iupac Name | (1S,9R,12S,16R)-6-ethyl-14,15-dihydroxy-1,12-dimethyl-5,10-dioxatetracyclo[7.6.1.02,7.012,16]hexadeca-2,6-diene-4,11-dione |
| Prediction Hob | 1.0 |
| Xlogp | 0.5 |
| Molecular Formula | C18H22O6 |
| Prediction Swissadme | 0.0 |
| Inchi Key | SOZHAXONMCJITF-LTSHJXGFSA-N |
| Fcsp3 | 0.6666666666666666 |
| Logs | -3.171 |
| Rotatable Bond Count | 1.0 |
| Logd | 1.142 |
| Compound Name | (1S,9R,12S,16R)-6-ethyl-14,15-dihydroxy-1,12-dimethyl-5,10-dioxatetracyclo[7.6.1.02,7.012,16]hexadeca-2,6-diene-4,11-dione |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 334.142 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 334.142 |
| Hydrogen Bond Acceptor Count | 6.0 |
| Molecular Weight | 334.4 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 6.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -1.5343816 |
| Inchi | InChI=1S/C18H22O6/c1-4-11-8-5-12-14-17(2,16(22)24-12)7-10(19)15(21)18(14,3)9(8)6-13(20)23-11/h6,10,12,14-15,19,21H,4-5,7H2,1-3H3/t10?,12-,14+,15?,17+,18-/m1/s1 |
| Smiles | CCC1=C2C[C@@H]3[C@H]4[C@](CC(C([C@@]4(C2=CC(=O)O1)C)O)O)(C(=O)O3)C |
| Nring | 4.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Podocarpus Nagi (Plant) Rel Props:Source_db:cmaup_ingredients